Tb2ReC2

Alexandria ALEX

Alex-ID: agm003397828 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Tb2ReC2

Alex-ID

agm003397828

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

169.32

Å³

晶胞参数 a

5.1607

晶胞参数 b

6.1709

晶胞参数 c

6.8297

α 角

61.55

β 角

67.80

γ 角

65.28

组成

元素组成（原子分数）

组成信息

化学式

Tb2ReC2

4.00 · 40.0%

2.00 · 20.0%

4.00 · 40.0%

能量与稳定性

凸包上方能量

0.0805

eV/atom

形成能

-0.3226

eV/atom

校正后总能量

-83.5467

原始总能量

-83.5467

电子结构

间接带隙

0.0144

直接带隙

0.0914

费米能级态密度

3.3944

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2_245_spg12

分解产物

Tb2ReC2

计算时间

2022-02-09 22:57:39.391187

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003397828).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003397828
data_agm003397828
_cell_length_a     5.16072
_cell_length_b     6.17093
_cell_length_c     6.82972
_cell_angle_alpha  61.55115
_cell_angle_beta   67.80167
_cell_angle_gamma  65.28229
_cell_volume       169.31611
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.67902 0.26786 0.37410 1.00000
  Tb2 Tb 0.32098 0.73214 0.62590 1.00000
  Tb3 Tb 0.03175 0.71441 0.22208 1.00000
  Tb4 Tb 0.96825 0.28559 0.77792 1.00000
  Re1 Re 0.36194 0.14639 0.12973 1.00000
  Re2 Re 0.63806 0.85361 0.87027 1.00000
  C1 C 0.18044 0.24965 0.38947 1.00000
  C2 C 0.81956 0.75035 0.61053 1.00000
  C3 C 0.49330 0.23674 0.77667 1.00000
  C4 C 0.50670 0.76326 0.22333 1.00000

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